REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dy8_1_A DATA FIRST_RESID 279 DATA SEQUENCE DEFEEFHVPE RIIDSQRASL EDGTSQLQYL VKWRRLNYDE ATWENATDIV DATA SEQUENCE KLAPEQVKHF QNRENSKIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 279 D HA 0.000 4.695 4.640 0.092 0.000 0.000 279 D C 0.000 176.383 176.300 0.138 0.000 0.000 279 D CA 0.000 54.059 54.000 0.098 0.000 0.000 279 D CB 0.000 40.876 40.800 0.127 0.000 0.000 280 E N 0.595 120.922 120.200 0.212 0.000 2.279 280 E HA 0.248 4.708 4.350 0.183 0.000 0.252 280 E C -1.002 175.793 176.600 0.325 0.000 0.894 280 E CA -0.028 56.498 56.400 0.211 0.000 0.785 280 E CB 0.653 30.425 29.700 0.120 0.000 1.237 280 E HN 0.099 8.593 8.360 0.223 0.000 0.418 281 F N 5.780 125.745 119.950 0.025 0.000 2.508 281 F HA 0.161 4.693 4.527 0.008 0.000 0.329 281 F C -1.005 174.827 175.800 0.054 0.000 1.198 281 F CA -1.003 57.010 58.000 0.022 0.000 1.268 281 F CB -0.375 38.631 39.000 0.010 0.000 1.584 281 F HN 0.523 9.067 8.300 0.407 0.000 0.570 282 E N 0.534 120.806 120.200 0.120 0.000 3.117 282 E HA 0.250 4.694 4.350 0.158 0.000 0.262 282 E C -1.481 175.180 176.600 0.103 0.000 1.202 282 E CA 0.159 56.636 56.400 0.128 0.000 0.853 282 E CB 1.037 30.816 29.700 0.132 0.000 1.426 282 E HN -0.191 8.168 8.360 0.075 0.046 0.387 283 E N 1.852 122.123 120.200 0.118 0.000 3.387 283 E HA 0.001 4.444 4.350 0.154 0.000 0.200 283 E C 0.546 177.345 176.600 0.332 0.000 1.248 283 E CA -0.109 56.407 56.400 0.194 0.000 1.240 283 E CB 0.656 30.442 29.700 0.144 0.000 2.409 283 E HN 0.039 8.463 8.360 0.107 0.000 0.533 284 F N -0.663 119.309 119.950 0.038 0.000 2.118 284 F HA -0.056 4.516 4.527 0.075 0.000 0.293 284 F C 0.694 176.614 175.800 0.201 0.000 1.102 284 F CA 0.869 58.940 58.000 0.119 0.000 1.247 284 F CB 0.405 39.495 39.000 0.150 0.000 1.017 284 F HN -0.314 8.268 8.300 0.471 0.000 0.475 285 H N 0.537 119.706 119.070 0.164 0.000 2.969 285 H HA 0.205 4.780 4.556 0.031 0.000 0.269 285 H C -1.128 174.263 175.328 0.106 0.000 1.223 285 H CA -0.346 55.733 56.048 0.051 0.000 1.400 285 H CB -0.857 28.882 29.762 -0.039 0.000 1.500 285 H HN -0.311 8.275 8.280 0.510 0.000 0.486 286 V N 5.229 125.296 119.914 0.254 0.000 2.760 286 V HA 0.347 4.669 4.120 0.336 0.000 0.309 286 V C -2.266 174.085 176.094 0.428 0.000 1.077 286 V CA -3.846 58.638 62.300 0.308 0.000 0.910 286 V CB 3.159 35.094 31.823 0.186 0.000 1.008 286 V HN -0.383 7.925 8.190 0.195 0.000 0.424 287 P HA 0.094 4.540 4.420 0.043 0.000 0.275 287 P C -1.704 175.578 177.300 -0.030 0.000 1.228 287 P CA -0.489 62.663 63.100 0.087 0.000 0.786 287 P CB 0.953 32.558 31.700 -0.159 0.000 0.927 288 E N 2.645 122.761 120.200 -0.140 0.000 2.102 288 E HA -0.039 4.278 4.350 -0.056 0.000 0.190 288 E C -0.756 175.758 176.600 -0.143 0.000 0.971 288 E CA 1.220 57.554 56.400 -0.109 0.000 0.821 288 E CB 2.020 31.650 29.700 -0.116 0.000 0.777 288 E HN 0.304 8.407 8.360 -0.254 0.105 0.460 289 R N -9.686 110.677 120.500 -0.227 0.000 2.832 289 R HA 0.149 4.542 4.340 -0.150 -0.144 0.283 289 R C -2.135 173.955 176.300 -0.350 0.000 0.998 289 R CA -1.429 54.545 56.100 -0.211 0.000 0.843 289 R CB 1.575 31.782 30.300 -0.154 0.000 1.332 289 R HN -0.902 7.180 8.270 -0.314 0.000 0.490 290 I N -1.681 118.655 120.570 -0.391 0.000 2.566 290 I HA 0.583 4.458 4.170 -0.780 -0.174 0.303 290 I C 0.297 176.002 176.117 -0.687 0.000 0.983 290 I CA -2.421 58.403 61.300 -0.793 0.000 1.235 290 I CB 0.761 37.862 38.000 -1.498 0.000 1.386 290 I HN 0.324 8.391 8.210 -0.239 0.000 0.494 291 I N -1.321 118.803 120.570 -0.744 0.000 4.338 291 I HA 0.293 4.292 4.170 -0.286 0.000 0.315 291 I C -0.035 175.881 176.117 -0.336 0.000 1.262 291 I CA -0.519 60.522 61.300 -0.432 0.000 1.298 291 I CB 1.593 39.358 38.000 -0.391 0.000 1.257 291 I HN 0.727 8.397 8.210 -0.900 0.000 0.444 292 D N -0.551 119.544 120.400 -0.507 0.000 2.639 292 D HA 0.294 5.033 4.640 0.165 0.000 0.271 292 D C -2.373 174.005 176.300 0.130 0.000 1.254 292 D CA -0.646 53.319 54.000 -0.057 0.000 0.810 292 D CB 3.102 43.933 40.800 0.051 0.000 1.351 292 D HN -0.839 7.039 8.370 -0.820 0.000 0.427 293 S N -0.783 115.290 115.700 0.621 0.000 2.634 293 S HA 0.518 5.649 4.470 0.929 -0.104 0.296 293 S C -1.304 173.612 174.600 0.527 0.000 1.104 293 S CA -1.129 57.518 58.200 0.745 0.000 0.920 293 S CB 3.155 66.642 63.200 0.479 0.000 1.111 293 S HN 0.050 8.665 8.310 0.508 0.000 0.493 294 Q N 0.582 120.552 119.800 0.284 0.000 3.412 294 Q HA 0.083 4.361 4.340 -0.103 0.000 0.219 294 Q C -1.667 174.331 176.000 -0.004 0.000 0.913 294 Q CA 0.007 55.724 55.803 -0.142 0.000 0.722 294 Q CB 2.347 30.580 28.738 -0.842 0.000 1.385 294 Q HN 0.760 9.279 8.270 0.565 0.090 0.461 295 R N 6.273 126.816 120.500 0.071 0.000 2.296 295 R HA 0.269 4.824 4.340 0.059 -0.179 0.327 295 R C -1.177 175.128 176.300 0.008 0.000 1.137 295 R CA -0.553 55.583 56.100 0.060 0.000 1.020 295 R CB -0.384 29.975 30.300 0.099 0.000 1.110 295 R HN 0.086 8.413 8.270 0.095 0.000 0.499 296 A N 8.476 131.285 122.820 -0.019 0.000 2.260 296 A HA 0.350 4.655 4.320 -0.025 0.000 0.312 296 A C -1.005 176.570 177.584 -0.014 0.000 1.321 296 A CA -1.609 50.412 52.037 -0.027 0.000 0.928 296 A CB 1.371 20.341 19.000 -0.051 0.000 1.158 296 A HN 1.095 9.143 8.150 -0.024 0.088 0.542 297 S N 4.967 120.662 115.700 -0.008 0.000 2.562 297 S HA -0.076 4.392 4.470 -0.003 0.000 0.281 297 S C -0.582 174.013 174.600 -0.008 0.000 1.333 297 S CA 0.658 58.855 58.200 -0.005 0.000 1.052 297 S CB 0.499 63.698 63.200 -0.003 0.000 0.884 297 S HN 0.445 8.750 8.310 -0.008 0.000 0.506 298 L N 5.197 126.416 121.223 -0.007 0.000 2.316 298 L HA 0.087 4.422 4.340 -0.010 0.000 0.207 298 L C 0.892 177.758 176.870 -0.006 0.000 1.070 298 L CA 0.787 55.623 54.840 -0.007 0.000 0.820 298 L CB 0.624 42.679 42.059 -0.006 0.000 0.992 298 L HN 0.136 8.363 8.230 -0.005 0.000 0.466 299 E N -4.603 115.594 120.200 -0.004 0.000 4.086 299 E HA -0.413 3.936 4.350 -0.003 0.000 0.363 299 E C -0.315 176.283 176.600 -0.003 0.000 0.616 299 E CA 1.921 58.319 56.400 -0.004 0.000 1.293 299 E CB -2.120 27.577 29.700 -0.004 0.000 1.747 299 E HN -0.244 8.113 8.360 -0.004 0.000 0.405 300 D N -0.991 119.407 120.400 -0.004 0.000 2.349 300 D HA 0.009 4.647 4.640 -0.003 0.000 0.224 300 D C 0.740 177.038 176.300 -0.003 0.000 1.029 300 D CA 0.920 54.918 54.000 -0.003 0.000 0.879 300 D CB 0.283 41.081 40.800 -0.003 0.000 0.906 300 D HN 0.177 8.431 8.370 -0.004 0.114 0.528 301 G N -2.277 106.522 108.800 -0.003 0.000 2.370 301 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.174 301 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.174 301 G C -0.852 174.047 174.900 -0.002 0.000 1.002 301 G CA -0.054 45.045 45.100 -0.002 0.000 0.730 301 G HN -0.127 8.075 8.290 -0.003 0.087 0.497 302 T N -0.690 113.862 114.554 -0.003 0.000 2.647 302 T HA 0.232 4.581 4.350 -0.002 0.000 0.302 302 T C -1.868 172.831 174.700 -0.003 0.000 1.389 302 T CA -1.090 61.009 62.100 -0.003 0.000 1.037 302 T CB 1.360 70.226 68.868 -0.003 0.000 1.755 302 T HN -0.354 7.884 8.240 -0.003 0.000 0.467 303 S N -1.101 114.598 115.700 -0.003 0.000 2.570 303 S HA 0.176 4.754 4.470 -0.004 -0.111 0.270 303 S C -2.058 172.540 174.600 -0.003 0.000 1.149 303 S CA -0.607 57.591 58.200 -0.003 0.000 0.837 303 S CB 2.908 66.109 63.200 0.000 0.000 1.124 303 S HN -0.050 8.259 8.310 -0.003 0.000 0.465 304 Q N 2.407 122.204 119.800 -0.006 0.000 2.398 304 Q HA 0.266 4.605 4.340 -0.002 0.000 0.251 304 Q C -2.231 173.770 176.000 0.002 0.000 0.999 304 Q CA -0.862 54.938 55.803 -0.006 0.000 0.874 304 Q CB 1.538 30.265 28.738 -0.019 0.000 1.215 304 Q HN 0.993 9.133 8.270 -0.009 0.125 0.470 305 L N 8.082 129.311 121.223 0.009 0.000 2.272 305 L HA 0.307 4.680 4.340 0.056 0.000 0.289 305 L C -1.687 175.216 176.870 0.054 0.000 1.032 305 L CA -0.565 54.290 54.840 0.025 0.000 0.810 305 L CB 2.007 44.053 42.059 -0.022 0.000 1.205 305 L HN 0.473 8.704 8.230 0.003 0.000 0.422 306 Q N 5.908 125.805 119.800 0.162 0.000 2.331 306 Q HA 0.424 4.987 4.340 0.234 -0.083 0.272 306 Q C -2.042 174.419 176.000 0.768 0.000 1.062 306 Q CA -0.971 55.020 55.803 0.312 0.000 0.806 306 Q CB 4.975 33.834 28.738 0.201 0.000 1.312 306 Q HN 0.055 8.333 8.270 0.187 0.104 0.431 307 Y N 1.436 122.004 120.300 0.446 0.000 2.352 307 Y HA 0.263 5.229 4.550 0.540 -0.092 0.339 307 Y C -0.593 175.255 175.900 -0.087 0.000 0.992 307 Y CA -2.324 55.970 58.100 0.323 0.000 1.100 307 Y CB 2.171 40.705 38.460 0.124 0.000 1.192 307 Y HN 1.214 9.755 8.280 0.517 0.049 0.458 308 L N 5.824 126.575 121.223 -0.785 0.000 2.369 308 L HA 0.317 4.018 4.340 -1.373 -0.185 0.279 308 L C -1.650 174.692 176.870 -0.880 0.000 1.108 308 L CA -0.098 53.877 54.840 -1.440 0.000 0.852 308 L CB 0.638 41.408 42.059 -2.149 0.000 1.169 308 L HN 1.128 8.825 8.230 -0.686 0.121 0.452 309 V N 6.277 125.736 119.914 -0.757 0.000 2.919 309 V HA 0.561 4.413 4.120 -0.738 -0.175 0.316 309 V C -1.917 173.600 176.094 -0.962 0.000 1.077 309 V CA -2.056 59.729 62.300 -0.858 0.000 0.977 309 V CB 3.673 34.874 31.823 -1.036 0.000 1.039 309 V HN 0.060 7.853 8.190 -0.663 0.000 0.441 310 K N 2.633 122.550 120.400 -0.805 0.000 2.414 310 K HA 0.423 4.543 4.320 -0.539 -0.123 0.251 310 K C -0.842 175.463 176.600 -0.491 0.000 1.037 310 K CA -2.017 53.924 56.287 -0.578 0.000 0.980 310 K CB 2.041 34.333 32.500 -0.346 0.000 1.280 310 K HN -0.278 7.557 8.250 -0.692 0.000 0.451 311 W N 5.946 127.189 121.300 -0.094 0.000 2.591 311 W HA -0.089 4.530 4.660 -0.069 0.000 0.330 311 W C 0.152 176.622 176.519 -0.082 0.000 1.435 311 W CA 1.257 58.554 57.345 -0.081 0.000 1.350 311 W CB -0.624 28.783 29.460 -0.088 0.000 1.434 311 W HN 0.205 7.896 8.180 -0.815 0.000 0.553 312 R N 2.910 123.468 120.500 0.098 0.000 3.773 312 R HA -0.537 4.174 4.340 0.005 -0.368 0.514 312 R C -1.032 175.264 176.300 -0.007 0.000 0.241 312 R CA 1.519 57.636 56.100 0.027 0.000 1.604 312 R CB -0.328 29.991 30.300 0.030 0.000 1.012 312 R HN 0.151 8.568 8.270 0.096 -0.089 0.561 313 R N -1.439 119.052 120.500 -0.015 0.000 2.276 313 R HA 0.041 4.364 4.340 -0.028 0.000 0.195 313 R C -1.011 175.287 176.300 -0.004 0.000 0.908 313 R CA 0.119 56.207 56.100 -0.021 0.000 1.083 313 R CB 1.459 31.739 30.300 -0.033 0.000 1.182 313 R HN 0.243 8.502 8.270 -0.018 0.000 0.608 314 L N -4.142 117.076 121.223 -0.009 0.000 0.597 314 L HA -0.347 3.985 4.340 -0.014 0.000 0.356 314 L C -0.087 176.773 176.870 -0.017 0.000 1.000 314 L CA 0.265 55.104 54.840 -0.001 0.000 1.223 314 L CB 0.441 42.522 42.059 0.037 0.000 0.012 314 L HN -0.262 7.957 8.230 -0.019 0.000 0.096 315 N N -1.206 117.465 118.700 -0.049 0.000 2.149 315 N HA -0.267 4.393 4.740 -0.132 0.000 0.188 315 N C 0.376 175.777 175.510 -0.183 0.000 1.019 315 N CA 2.567 55.530 53.050 -0.145 0.000 0.857 315 N CB 0.129 38.490 38.487 -0.210 0.000 0.997 315 N HN 0.355 8.713 8.380 -0.037 0.000 0.426 316 Y N -1.862 118.428 120.300 -0.017 0.000 2.503 316 Y HA -0.004 4.537 4.550 -0.015 0.000 0.236 316 Y C -0.436 175.453 175.900 -0.019 0.000 1.047 316 Y CA 0.578 58.669 58.100 -0.015 0.000 1.267 316 Y CB 1.466 39.920 38.460 -0.011 0.000 1.093 316 Y HN -0.549 7.778 8.280 0.105 0.015 0.490 317 D N -3.979 116.542 120.400 0.201 0.000 2.755 317 D HA 0.079 4.877 4.640 0.052 -0.127 0.277 317 D C -1.930 174.405 176.300 0.057 0.000 1.261 317 D CA -0.338 53.710 54.000 0.081 0.000 0.759 317 D CB 1.580 42.414 40.800 0.058 0.000 1.279 317 D HN -0.416 8.102 8.370 0.246 0.000 0.420 318 E N -1.172 119.044 120.200 0.026 0.000 2.830 318 E HA 0.150 4.530 4.350 0.051 0.000 0.333 318 E C -2.477 174.134 176.600 0.018 0.000 0.974 318 E CA 0.254 56.686 56.400 0.053 0.000 0.819 318 E CB 2.579 32.339 29.700 0.099 0.000 1.293 318 E HN 0.247 8.605 8.360 -0.003 0.000 0.419 319 A N 5.014 127.835 122.820 0.001 0.000 2.582 319 A HA 0.606 4.882 4.320 -0.260 -0.112 0.297 319 A C -1.956 175.574 177.584 -0.090 0.000 1.059 319 A CA -0.174 51.775 52.037 -0.147 0.000 0.705 319 A CB 3.289 22.138 19.000 -0.251 0.000 1.279 319 A HN 0.291 8.459 8.150 0.029 0.000 0.404 320 T N -1.122 113.373 114.554 -0.098 0.000 2.572 320 T HA 0.316 4.653 4.350 -0.021 0.000 0.274 320 T C -2.012 172.582 174.700 -0.176 0.000 0.949 320 T CA -1.617 60.482 62.100 -0.001 0.000 1.126 320 T CB 1.548 70.575 68.868 0.265 0.000 1.478 320 T HN 0.219 8.330 8.240 -0.215 0.000 0.492 321 W N -1.317 120.054 121.300 0.119 0.000 2.632 321 W HA 0.037 4.732 4.660 0.057 0.000 0.328 321 W C -1.112 175.498 176.519 0.153 0.000 1.044 321 W CA -0.818 56.586 57.345 0.098 0.000 1.225 321 W CB 2.905 32.412 29.460 0.078 0.000 1.396 321 W HN 0.101 8.498 8.180 0.362 0.000 0.499 322 E N 0.416 120.889 120.200 0.454 0.000 2.383 322 E HA 0.385 4.924 4.350 0.315 0.000 0.275 322 E C -1.622 175.155 176.600 0.296 0.000 0.918 322 E CA -2.220 54.389 56.400 0.349 0.000 0.764 322 E CB 5.058 34.985 29.700 0.378 0.000 1.252 322 E HN 0.257 8.908 8.360 0.485 0.000 0.449 323 N N 1.360 120.179 118.700 0.199 0.000 2.356 323 N HA -0.256 4.800 4.740 0.113 -0.248 0.252 323 N C 0.782 176.325 175.510 0.055 0.000 1.241 323 N CA 1.805 54.924 53.050 0.115 0.000 0.861 323 N CB 0.509 39.040 38.487 0.073 0.000 1.075 323 N HN 0.273 8.733 8.380 0.184 0.031 0.461 324 A N 4.967 127.732 122.820 -0.093 0.000 2.168 324 A HA -0.130 3.974 4.320 -0.359 0.000 0.215 324 A C 1.115 178.539 177.584 -0.266 0.000 1.152 324 A CA 2.392 54.145 52.037 -0.473 0.000 0.716 324 A CB -0.002 18.249 19.000 -1.249 0.000 0.794 324 A HN 0.218 8.261 8.150 -0.064 0.068 0.465 325 T N 0.051 114.533 114.554 -0.120 0.000 2.770 325 T HA -0.284 4.023 4.350 -0.072 0.000 0.258 325 T C 1.599 176.299 174.700 -0.001 0.000 1.039 325 T CA 4.436 66.503 62.100 -0.056 0.000 1.143 325 T CB -0.623 68.227 68.868 -0.030 0.000 0.866 325 T HN -0.075 8.051 8.240 -0.084 0.064 0.428 326 D N 1.815 122.234 120.400 0.032 0.000 2.097 326 D HA -0.206 4.469 4.640 0.058 0.000 0.195 326 D C 2.095 178.456 176.300 0.102 0.000 0.989 326 D CA 4.358 58.401 54.000 0.072 0.000 0.827 326 D CB -0.211 40.649 40.800 0.100 0.000 0.966 326 D HN -0.149 8.240 8.370 0.031 0.000 0.456 327 I N -0.924 119.716 120.570 0.116 0.000 2.423 327 I HA -0.346 3.930 4.170 0.177 0.000 0.254 327 I C 2.308 178.495 176.117 0.117 0.000 1.151 327 I CA 2.941 64.324 61.300 0.140 0.000 1.421 327 I CB -1.254 36.835 38.000 0.147 0.000 1.079 327 I HN -0.362 7.910 8.210 0.103 0.000 0.431 328 V N 1.689 121.647 119.914 0.074 0.000 2.261 328 V HA -0.503 3.686 4.120 0.115 0.000 0.246 328 V C 1.768 177.910 176.094 0.079 0.000 1.047 328 V CA 4.413 66.759 62.300 0.077 0.000 1.015 328 V CB -0.524 31.315 31.823 0.026 0.000 0.642 328 V HN -0.442 7.635 8.190 0.032 0.133 0.446 329 K N -1.998 118.442 120.400 0.068 0.000 2.031 329 K HA -0.233 4.124 4.320 0.062 0.000 0.205 329 K C 2.494 179.149 176.600 0.092 0.000 1.049 329 K CA 2.714 59.042 56.287 0.068 0.000 0.939 329 K CB 0.168 32.699 32.500 0.052 0.000 0.717 329 K HN -0.764 7.520 8.250 0.057 0.000 0.438 330 L N -3.348 117.944 121.223 0.114 0.000 1.994 330 L HA -0.258 4.319 4.340 0.151 -0.146 0.208 330 L C 0.717 177.673 176.870 0.142 0.000 1.071 330 L CA 2.480 57.411 54.840 0.151 0.000 0.745 330 L CB 0.838 43.018 42.059 0.202 0.000 0.892 330 L HN 0.316 8.488 8.230 0.111 0.124 0.431 331 A N -3.630 119.268 122.820 0.130 0.000 3.159 331 A HA 0.489 4.867 4.320 0.097 0.000 0.330 331 A C -2.719 174.931 177.584 0.110 0.000 1.032 331 A CA -2.295 49.805 52.037 0.106 0.000 0.841 331 A CB -0.253 18.796 19.000 0.082 0.000 1.093 331 A HN 0.225 8.299 8.150 0.133 0.156 0.478 332 P HA -0.178 4.303 4.420 0.117 0.009 0.216 332 P C 1.079 178.449 177.300 0.116 0.000 1.153 332 P CA 1.999 65.162 63.100 0.106 0.000 0.844 332 P CB 0.399 32.148 31.700 0.083 0.000 0.787 333 E N -1.099 119.158 120.200 0.094 0.000 2.110 333 E HA -0.405 4.012 4.350 0.112 0.000 0.193 333 E C 2.153 178.824 176.600 0.119 0.000 0.988 333 E CA 3.949 60.404 56.400 0.093 0.000 0.804 333 E CB -1.032 28.694 29.700 0.044 0.000 0.745 333 E HN 0.378 8.786 8.360 0.080 0.000 0.458 334 Q N -1.136 118.722 119.800 0.097 0.000 2.020 334 Q HA -0.226 4.165 4.340 0.085 0.000 0.198 334 Q C 2.716 178.858 176.000 0.237 0.000 0.974 334 Q CA 2.943 58.811 55.803 0.109 0.000 0.829 334 Q CB -0.748 28.007 28.738 0.028 0.000 0.894 334 Q HN 0.009 8.319 8.270 0.080 0.007 0.433 335 V N 1.138 121.214 119.914 0.270 0.000 2.392 335 V HA -0.568 3.971 4.120 0.699 0.000 0.249 335 V C 1.853 178.172 176.094 0.375 0.000 1.059 335 V CA 4.956 67.539 62.300 0.471 0.000 1.051 335 V CB -0.167 31.895 31.823 0.399 0.000 0.658 335 V HN 0.174 8.485 8.190 0.203 0.000 0.455 336 K N -0.236 120.314 120.400 0.250 0.000 2.001 336 K HA -0.389 4.013 4.320 0.136 0.000 0.208 336 K C 1.566 178.263 176.600 0.161 0.000 1.048 336 K CA 3.013 59.403 56.287 0.172 0.000 0.932 336 K CB -0.563 32.027 32.500 0.150 0.000 0.715 336 K HN 0.024 8.397 8.250 0.224 0.010 0.437 337 H N 0.128 119.255 119.070 0.096 0.000 2.387 337 H HA -0.286 4.296 4.556 0.043 0.000 0.299 337 H C 2.669 178.056 175.328 0.098 0.000 1.099 337 H CA 3.862 59.954 56.048 0.073 0.000 1.315 337 H CB 0.573 30.376 29.762 0.068 0.000 1.380 337 H HN -0.484 8.010 8.280 0.356 0.000 0.513 338 F N 0.856 120.859 119.950 0.088 0.000 2.186 338 F HA -0.302 4.199 4.527 -0.045 0.000 0.299 338 F C 1.423 177.192 175.800 -0.053 0.000 1.090 338 F CA 2.073 60.055 58.000 -0.030 0.000 1.307 338 F CB -0.418 38.529 39.000 -0.088 0.000 1.019 338 F HN 0.828 9.178 8.300 0.414 0.198 0.489 339 Q N -0.428 119.216 119.800 -0.261 0.000 2.030 339 Q HA -0.455 3.552 4.340 -0.556 0.000 0.204 339 Q C 2.370 178.215 176.000 -0.259 0.000 0.986 339 Q CA 3.595 59.204 55.803 -0.323 0.000 0.843 339 Q CB -0.227 28.494 28.738 -0.029 0.000 0.904 339 Q HN 0.494 8.590 8.270 0.068 0.215 0.420 340 N N -2.563 116.041 118.700 -0.160 0.000 2.309 340 N HA -0.221 4.446 4.740 -0.122 0.000 0.182 340 N C 2.429 177.847 175.510 -0.154 0.000 1.018 340 N CA 2.618 55.582 53.050 -0.144 0.000 0.876 340 N CB 0.148 38.546 38.487 -0.148 0.000 0.972 340 N HN -0.262 8.051 8.380 -0.111 0.000 0.434 341 R N 0.145 120.547 120.500 -0.164 0.000 2.115 341 R HA -0.182 4.107 4.340 -0.084 0.000 0.226 341 R C 1.635 177.850 176.300 -0.141 0.000 1.100 341 R CA 2.568 58.602 56.100 -0.109 0.000 0.980 341 R CB -0.157 30.132 30.300 -0.018 0.000 0.875 341 R HN -0.495 7.543 8.270 -0.170 0.130 0.445 342 E N -2.509 117.527 120.200 -0.273 0.000 2.253 342 E HA -0.314 3.914 4.350 -0.203 0.000 0.202 342 E C 0.051 176.577 176.600 -0.124 0.000 1.014 342 E CA 2.934 59.188 56.400 -0.243 0.000 0.823 342 E CB -0.112 29.375 29.700 -0.354 0.000 0.736 342 E HN -0.503 7.521 8.360 -0.407 0.092 0.478 343 N N -2.708 115.925 118.700 -0.110 0.000 2.451 343 N HA 0.119 4.825 4.740 -0.057 0.000 0.264 343 N C -1.135 174.342 175.510 -0.054 0.000 1.167 343 N CA 0.156 53.165 53.050 -0.069 0.000 0.898 343 N CB 0.651 39.098 38.487 -0.067 0.000 1.176 343 N HN -0.779 7.485 8.380 -0.133 0.036 0.507 344 S N 0.052 115.723 115.700 -0.048 0.000 2.609 344 S HA 0.089 4.542 4.470 -0.029 0.000 0.250 344 S C -1.405 173.183 174.600 -0.019 0.000 1.112 344 S CA -0.053 58.128 58.200 -0.033 0.000 1.102 344 S CB 0.813 63.989 63.200 -0.039 0.000 1.124 344 S HN -0.008 8.182 8.310 -0.054 0.087 0.460 345 K N 7.683 128.075 120.400 -0.012 0.000 2.183 345 K HA -0.022 4.298 4.320 0.000 0.000 0.272 345 K C -0.651 175.948 176.600 -0.002 0.000 1.113 345 K CA -0.376 55.908 56.287 -0.004 0.000 0.949 345 K CB -0.551 31.947 32.500 -0.002 0.000 1.365 345 K HN 0.250 8.492 8.250 -0.014 0.000 0.420 346 I N 1.390 121.960 120.570 0.000 0.000 6.364 346 I HA -0.358 3.814 4.170 0.003 0.000 0.126 346 I C -1.118 174.998 176.117 -0.002 0.000 1.442 346 I CA 0.464 61.765 61.300 0.001 0.000 2.500 346 I CB -2.429 35.573 38.000 0.002 0.000 2.730 346 I HN 0.092 8.304 8.210 0.003 0.000 0.290 347 L N 0.000 121.221 121.223 -0.003 0.000 2.949 347 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 347 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 347 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 347 L HN 0.000 8.229 8.230 -0.002 0.000 0.502